Molecule

ID:70231

General Information
Structure
MolImage
Molecular Formula
C₇H₈BrN
Molecular Mass
186.04912
Exact Mass
184.98401126
Charge
0
InChI
InChI=1S/C7H8BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2
InChIKey
XRNVSPDQTPVECU-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1)Br
Isomeric Smiles
NCc1ccc(cc1)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.1165777
LogD (pH = 7.4)
-0.14999859
Log P
1.8677669
Molar Refractivity
42.1542
Polarizability
16.429401
Polar Surface Area
26.02
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation